Summary

IMPPAT Phytochemical identifier: IMPHY014127

Phytochemical name: (2Z)-2-[(3S,4R,5S,6R,10S)-4,10-dihydroxy-3-[(2E,4E)-1-hydroxy-10-methyl-6-methylideneundeca-2,4,9-trien-2-yl]-6-(3-hydroxypropyl)-10-methylspiro[4.5]decan-7-ylidene]propanal

Synonymous chemical names:
28-deacetyl-belamcandal, 28-deacetylbelamcandal

External chemical identifiers:
CID:6440311, ZINC:ZINC000033954820

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Chemical structure information

SMILES:
OCCC[C@@H]1/C(=C(C=O)/C)/CC[C@]([C@]21CC[C@H]([C@H]2O)/C(=CC=CC(=C)CCC=C(C)C)/CO)(C)O

InChI:
InChI=1S/C30H46O5/c1-21(2)9-6-10-22(3)11-7-12-24(20-33)26-15-17-30(28(26)34)27(13-8-18-31)25(23(4)19-32)14-16-29(30,5)35/h7,9,11-12,19,26-28,31,33-35H,3,6,8,10,13-18,20H2,1-2,4-5H3/b11-7+,24-12-,25-23-/t26-,27+,28+,29-,30-/m0/s1

InChIKey:
XVFORSWJIMCHND-ADWNQYOQSA-N

DeepSMILES:
OCCC[C@@H]/C=CC=O))/C))/CC[C@][C@@]6CC[C@H][C@H]5O))/C=CC=CC=C)CCC=CC)C)))))))))/CO)))))))C)O

Functional groups:
C/C(C)=C(C)C=O, C=C(C)/C=C/C=C(/C)C, CC=C(C)C, CO

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Molecular scaffolds

Scaffold Graph/Node/Bond level:
C=C1CCCC2(CCCC2)C1

Scaffold Graph/Node level:
CC1CCCC2(CCCC2)C1

Scaffold Graph level:
CC1CCCC2(CCCC2)C1

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Chemical classification

ClassyFire Kingdom: Organic compounds

ClassyFire Superclass: Lipids and lipid-like molecules

ClassyFire Class: Prenol lipids

ClassyFire Subclass: Sesterterpenoids

NP Classifier Biosynthetic pathway: Terpenoids

NP-Likeness score: 3.929

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Chemical structure download